2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone

C17H17F5N2O2 — CID 58563058

IUPAC2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESC[C@]1(c2cc(CC(=O)C3CC3(F)F)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C17H17F5N2O2/c1-15(17(21,22)8-26-7-14(23)24-15)10-4-9(2-3-12(10)18)5-13(25)11-6-16(11,19)20/h2-4,11H,5-8H2,1H3,(H2,23,24)/t11?,15-/m1/s1
InChIKeyDOLSZXBKGRGEHK-JOPIAHFSSA-N
MW376.33 g/mol
LogP2.83
Rot. Bonds4

About 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone

2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 58563058) has the molecular formula C17H17F5N2O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID58563058
Molecular FormulaC17H17F5N2O2
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESC[C@]1(c2cc(CC(=O)C3CC3(F)F)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C17H17F5N2O2/c1-15(17(21,22)8-26-7-14(23)24-15)10-4-9(2-3-12(10)18)5-13(25)11-6-16(11,19)20/h2-4,11H,5-8H2,1H3,(H2,23,24)/t11?,15-/m1/s1
InChIKeyDOLSZXBKGRGEHK-JOPIAHFSSA-N
XLogP2.83
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The IUPAC name of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (CID 58563058) is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone.
What is the SMILES notation for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The canonical SMILES for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone is C[C@]1(c2cc(CC(=O)C3CC3(F)F)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is DOLSZXBKGRGEHK-JOPIAHFSSA-N. The full InChI is InChI=1S/C17H17F5N2O2/c1-15(17(21,22)8-26-7-14(23)24-15)10-4-9(2-3-12(10)18)5-13(25)11-6-16(11,19)20/h2-4,11H,5-8H2,1H3,(H2,23,24)/t11?,15-/m1/s1.
What are the key properties of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 376.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 58563058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).